
 CHEMBL65846

 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.7862   -1.2549    1.1002 C   0  0  0  0  0
   -2.7900   -0.1871   -0.0276 C   0  0  0  0  0
   -1.4066    0.1893    0.0031 N   0  0  0  0  0
   -0.7154   -0.8408    0.5772 C   0  0  0  0  0
   -1.3654   -1.7513    1.2374 N   0  0  0  0  0
    0.6769   -0.7783    0.1938 C   0  0  0  0  0
    1.7572   -1.5412    0.5786 C   0  0  0  0  0
    2.9744   -1.2702   -0.0484 C   0  0  0  0  0
    3.0688   -0.2718   -1.0395 C   0  0  0  0  0
    1.9496    0.4781   -1.4227 C   0  0  0  0  0
    0.7421    0.2222   -0.7917 C   0  0  0  0  0
   -0.6364    0.8329   -1.0429 C   0  0  0  0  0
   -0.6207    2.3682   -0.9078 C   0  0  0  0  0
   -1.9552    3.0638   -1.1045 C   0  0  0  0  0
   -2.6249    3.6431   -0.0139 C   0  0  0  0  0
   -3.8162    4.2966   -0.2548 C   0  0  0  0  0
   -4.3534    4.3859   -1.5168 C   0  0  0  0  0
   -3.7322    3.8255   -2.6096 C   0  0  0  0  0
   -2.5202    3.1618   -2.3979 C   0  0  0  0  0
   -5.5246    5.0759   -1.5368 O   0  0  0  0  0
   -5.6505    5.4339   -0.1452 C   0  0  0  0  0
   -4.5838    4.9199    0.6793 O   0  0  0  0  0
   -1.0684    0.4057   -2.3210 O   0  0  0  0  0
   -3.4536   -2.0875    0.8579 H   0  0  0  0  0
   -3.0950   -0.8186    2.0572 H   0  0  0  0  0
   -3.4721    0.6368    0.1953 H   0  0  0  0  0
   -3.0660   -0.6499   -0.9810 H   0  0  0  0  0
    1.6570   -2.3188    1.3276 H   0  0  0  0  0
    3.8586   -1.8445    0.2207 H   0  0  0  0  0
    4.0278   -0.0910   -1.5227 H   0  0  0  0  0
    2.0297    1.2258   -2.2062 H   0  0  0  0  0
    0.0692    2.7984   -1.6466 H   0  0  0  0  0
   -0.2153    2.6498    0.0742 H   0  0  0  0  0
   -2.2247    3.5909    0.9937 H   0  0  0  0  0
   -4.1644    3.9023   -3.6006 H   0  0  0  0  0
   -2.0078    2.7177   -3.2502 H   0  0  0  0  0
   -5.6603    6.5275   -0.0648 H   0  0  0  0  0
   -6.6039    5.0460    0.2313 H   0  0  0  0  0
   -0.9882   -0.5624   -2.3022 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 22  1  0  0  0
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 17 20  1  0  0  0
 17 18  1  0  0  0
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 18 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
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 21 37  1  0  0  0
 21 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65846

>  <PubChem CID>
15959139

>  <Formula>
C18H16N2O3

>  <Molecular Weight>
308.337000

>  <IUPAC Name>
5-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC5=C(C=C4)OCO5)O

>  <Isomeric SMILES>
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC5=C(C=C4)OCO5)O

>  <InChI Std. ID>
InChI=1S/C18H16N2O3/c21-18(10-12-5-6-15-16(9-12)23-11-22-15)14-4-2-1-3-13(14)17-19-7-8-20(17)18/h1-6,9,21H,7-8,10-11H2

>  <InChI Key>
AFMNHKBYDLREAC-UHFFFAOYSA-N

